N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane

C33H47N3S — CID 143443084

IUPACN-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane
SMILESC=S(=C)(c1cccc(-c2ccc(CCC(CCC)CCC)c3[nH]c4ncc(C)cc4c23)c1)N(C)C.CC
InChIInChI=1S/C31H41N3S.C2H6/c1-8-11-23(12-9-2)15-16-24-17-18-27(25-13-10-14-26(20-25)35(6,7)34(4)5)29-28-19-22(3)21-32-31(28)33-30(24)29;1-2/h10,13-14,17-21,23H,6-9,11-12,15-16H2,1-5H3,(H,32,33);1-2H3
InChIKeyMQDDRLMDSZXSMP-UHFFFAOYSA-N
MW517.83 g/mol
LogP9.37
Rot. Bonds10

About N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane

N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane (PubChem CID 143443084) has the molecular formula C33H47N3S and a molecular weight of 517.83 g/mol. Its IUPAC name is N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane.

Molecular Properties

Compound NameN-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane
PubChem CID143443084
Molecular FormulaC33H47N3S
Molecular Weight517.83 g/mol
Exact Mass517.35
IUPAC NameN-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane
SMILESC=S(=C)(c1cccc(-c2ccc(CCC(CCC)CCC)c3[nH]c4ncc(C)cc4c23)c1)N(C)C.CC
InChIInChI=1S/C31H41N3S.C2H6/c1-8-11-23(12-9-2)15-16-24-17-18-27(25-13-10-14-26(20-25)35(6,7)34(4)5)29-28-19-22(3)21-32-31(28)33-30(24)29;1-2/h10,13-14,17-21,23H,6-9,11-12,15-16H2,1-5H3,(H,32,33);1-2H3
InChIKeyMQDDRLMDSZXSMP-UHFFFAOYSA-N
XLogP9.37
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.83
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane?
The IUPAC name of N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane (CID 143443084) is N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane.
What is the SMILES notation for N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane?
The canonical SMILES for N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane is C=S(=C)(c1cccc(-c2ccc(CCC(CCC)CCC)c3[nH]c4ncc(C)cc4c23)c1)N(C)C.CC.
What is the InChIKey of N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane?
The InChIKey is MQDDRLMDSZXSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3S.C2H6/c1-8-11-23(12-9-2)15-16-24-17-18-27(25-13-10-14-26(20-25)35(6,7)34(4)5)29-28-19-22(3)21-32-31(28)33-30(24)29;1-2/h10,13-14,17-21,23H,6-9,11-12,15-16H2,1-5H3,(H,32,33);1-2H3.
What are the key properties of N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane?
N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane has a molecular weight of 517.83 g/mol, XLogP of 9.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethylidene-[3-[3-methyl-8-(3-propylhexyl)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-λ6-sulfanyl]-N-methylmethanamine;ethane is sourced from PubChem (CID 143443084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).